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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2023 | TS3C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6125.06378338; Eh | |||
 | 2-Mar-2023 | TS0(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4731.46267273; Eh | |||
 | 2-Mar-2023 | IM1C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -1894.66683995; Eh | |||
 | 22-Apr-2023 | IM6C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -1814.96603237; Eh |
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Subject
- 26 alkylation
- 26 C-C activation
- 26 C-H activation
- 26 Copper
- 26 isoquinolone
- 26 Ru
- 26 transition metal
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- 34 Gaussian
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